diff --git a/tests/002_crystal/038_crystal_fploout.cri b/tests/002_crystal/038_crystal_fploout.cri new file mode 100644 index 00000000..22b538f9 --- /dev/null +++ b/tests/002_crystal/038_crystal_fploout.cri @@ -0,0 +1,5 @@ +## delete: 038_crystal_fploout.cro +## check: 038_crystal_fploout_gen.cri -a1e-10 +## labels: regression quick +crystal ../zz_source/fplo-22.00v62/scf.out +write 038_crystal_fploout_gen.cri diff --git a/tests/002_crystal/CMakeLists.txt b/tests/002_crystal/CMakeLists.txt index a38886d2..67334dfe 100644 --- a/tests/002_crystal/CMakeLists.txt +++ b/tests/002_crystal/CMakeLists.txt @@ -36,6 +36,7 @@ set(TESTS 035_crystal_forceformat ## force a crystal file format 036_crystal_cell ## from a CASTEP cell file 037_crystal_geom ## from a CASTEP geom file + 038_crystal_fploout ## from an FPLO output file ) runtests(${TESTS}) diff --git a/tests/002_crystal/ref/038_crystal_fploout_gen.cri b/tests/002_crystal/ref/038_crystal_fploout_gen.cri new file mode 100644 index 00000000..e4cf3df5 --- /dev/null +++ b/tests/002_crystal/ref/038_crystal_fploout_gen.cri @@ -0,0 +1,13 @@ +crystal + cell 8.8911614181 8.8911614181 9.9210621562 90.000000 90.000000 120.000000 + neq 0.4532000000 1.0000000000 0.3333333333 Si + neq 0.5468000000 0.5468000000 0.0000000000 Si + neq 0.0000000000 0.4532000000 0.6666666667 Si + neq 0.3930000000 0.2881000000 0.2340000000 O + neq 0.6070000000 0.8951000000 0.0993333333 O + neq 0.8951000000 0.6070000000 0.9006666667 O + neq 0.7119000000 0.1049000000 0.5673333333 O + neq 0.2881000000 0.3930000000 0.7660000000 O + neq 0.1049000000 0.7119000000 0.4326666667 O +endcrystal +end